(3S,4S)-4-methyl-3-phenylmethoxyhex-5-enoic acid

C14H18O3 — CID 158311215

IUPAC(3S,4S)-4-methyl-3-phenylmethoxyhex-5-enoic acid
SMILESC=C[C@H](C)[C@H](CC(=O)O)OCc1ccccc1
InChIInChI=1S/C14H18O3/c1-3-11(2)13(9-14(15)16)17-10-12-7-5-4-6-8-12/h3-8,11,13H,1,9-10H2,2H3,(H,15,16)/t11-,13-/m0/s1
InChIKeyPETPVGOPPXOWLR-AAEUAGOBSA-N
MW234.29 g/mol
LogP2.87
Rot. Bonds7

About (3S,4S)-4-methyl-3-phenylmethoxyhex-5-enoic acid

(3S,4S)-4-methyl-3-phenylmethoxyhex-5-enoic acid (PubChem CID 158311215) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (3S,4S)-4-methyl-3-phenylmethoxyhex-5-enoic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-3-phenylmethoxyhex-5-enoic acid
PubChem CID158311215
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(3S,4S)-4-methyl-3-phenylmethoxyhex-5-enoic acid
SMILESC=C[C@H](C)[C@H](CC(=O)O)OCc1ccccc1
InChIInChI=1S/C14H18O3/c1-3-11(2)13(9-14(15)16)17-10-12-7-5-4-6-8-12/h3-8,11,13H,1,9-10H2,2H3,(H,15,16)/t11-,13-/m0/s1
InChIKeyPETPVGOPPXOWLR-AAEUAGOBSA-N
XLogP2.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(6S,7S)-7-methyl-6-phenylmethoxynon-8-ene-2,4-dione
CID 158311218
(2S,3R)-3-phenylmethoxypent-4-en-2-ol
CID 73332888
(3R,4S)-4-methyl-3-phenylmethoxyoctanoic acid
CID 69261868
3-hydroxy-4-phenylmethoxyhexanoic acid
CID 70028361
(2E,5R)-2-ethylidene-5-hydroxy-4-phenylmethoxyhexanoic acid
CID 147266246
(3S,4S)-3,4-bis(phenylmethoxy)hex-5-enoic acid
CID 135016316
(4S)-5-methyl-4-phenylmethoxyheptan-2-one
CID 146230223
[(3S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpent-1-en-3-yl] (3R,4S)-4-methyl-3-phenylmethoxyhex-5-enoate
CID 24905945
4-methylpent-1-en-3-yloxymethylbenzene
CID 14644024
(3S)-3-phenylmethoxypentanoic acid
CID 57355663
[(3S,4R)-4-methyl-1-phenylmethoxyhex-5-en-3-yl] acetate
CID 15942144
[(3R,4R)-4-phenylmethoxyhexa-1,5-dien-3-yl]oxymethylbenzene
CID 10756228

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-3-phenylmethoxyhex-5-enoic acid?
The IUPAC name of (3S,4S)-4-methyl-3-phenylmethoxyhex-5-enoic acid (CID 158311215) is (3S,4S)-4-methyl-3-phenylmethoxyhex-5-enoic acid.
What is the SMILES notation for (3S,4S)-4-methyl-3-phenylmethoxyhex-5-enoic acid?
The canonical SMILES for (3S,4S)-4-methyl-3-phenylmethoxyhex-5-enoic acid is C=C[C@H](C)[C@H](CC(=O)O)OCc1ccccc1.
What is the InChIKey of (3S,4S)-4-methyl-3-phenylmethoxyhex-5-enoic acid?
The InChIKey is PETPVGOPPXOWLR-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-11(2)13(9-14(15)16)17-10-12-7-5-4-6-8-12/h3-8,11,13H,1,9-10H2,2H3,(H,15,16)/t11-,13-/m0/s1.
What are the key properties of (3S,4S)-4-methyl-3-phenylmethoxyhex-5-enoic acid?
(3S,4S)-4-methyl-3-phenylmethoxyhex-5-enoic acid has a molecular weight of 234.29 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-3-phenylmethoxyhex-5-enoic acid is sourced from PubChem (CID 158311215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).